5-bromo-3-nitro-2-(1H-pyrazol-1-yl)pyridine

• ChemBase ID: 75547
• Molecular Formular: C8H5BrN4O2
• Molecular Mass: 269.0549
• Monoisotopic Mass: 267.95958742
• SMILES: n1cccn1c1ncc(cc1[N+](=O)[O-])Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])n1cccn1
• InChI: InChI=1S/C8H5BrN4O2/c9-6-4-7(13(14)15)8(10-5-6)12-3-1-2-11-12/h1-5H
• InChIKey: KCPFCBVFDMEAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitro-2-(1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-3-nitro-2-(pyrazol-1-yl)pyridine
• Synonyms: 5-Bromo-3-nitro-2-(1H-pyrazol-1-yl)pyridine; 5-Bromo-3-nitro-2-(1H-pyrazol-1-yl)pyridine 98%

Database IDs

• CAS Number: 446284-40-8
• MDL Number: MFCD09801050
• PubChem SID: 162040465
• PubChem CID: 26369926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1445525
• LogD (pH = 7.4): 2.1445858
• Log P: 2.1445863
• Molar Refractivity: 56.5196 cm^3
• Polarizability: 20.798319 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%